PubChemLite - 2-[[3-chloro-4-[[2-[1-(2-chloro-4-cyclopropyl-phenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoyl]amino]-2-methyl-propanoic acid (C23H22Cl2N6O4S)

Structural Information

Molecular Formula

SMILES

CC(C)(C(=O)O)NC(=O)C1=CC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=C(C=C3)C4CC4)Cl)Cl

InChI

InChI=1S/C23H22Cl2N6O4S/c1-23(2,21(34)35)27-20(33)14-5-7-17(15(24)10-14)26-19(32)11-36-22-28-29-30-31(22)18-8-6-13(9-16(18)25)12-3-4-12/h5-10,12H,3-4,11H2,1-2H3,(H,26,32)(H,27,33)(H,34,35)

InChIKey

FHNWSDKAANCUIX-UHFFFAOYSA-N

Compound name

2-[[3-chloro-4-[[2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoyl]amino]-2-methylpropanoic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	549.08728	213.8
[M+Na]+	571.06922	220.7
[M-H]-	547.07272	220.3
[M+NH4]+	566.11382	211.6
[M+K]+	587.04316	212.4
[M+H-H2O]+	531.07726	206.0
[M+HCOO]-	593.07820	216.5
[M+CH3COO]-	607.09385	246.1
[M+Na-2H]-	569.05467	211.5
[M]+	548.07945	222.2
[M]-	548.08055	222.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.08728

213.8

[M+Na]+

571.06922

220.7

[M-H]-

547.07272

220.3

[M+NH4]+

566.11382

211.6

[M+K]+

587.04316

212.4

[M+H-H2O]+

531.07726

206.0

[M+HCOO]-

593.07820

216.5

[M+CH3COO]-

607.09385

246.1

[M+Na-2H]-

569.05467

211.5

[M]+

548.07945

222.2

[M]-

548.08055

222.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

2-[[3-chloro-4-[[2-[1-(2-chloro-4-cyclopropyl-phenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoyl]amino]-2-methyl-propanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe